2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H31FN8O2S — CID 164914549

About 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164914549) has the molecular formula C31H31FN8O2S and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164914549
• Molecular Formula: C31H31FN8O2S
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(n3ccc(SCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H31FN8O2S/c1-2-38-20-34-16-25(38)17-39-28-14-22(31(41)42)5-6-27(28)35-29(39)18-37-10-7-24(8-11-37)40-12-9-30(36-40)43-19-23-4-3-21(15-33)13-26(23)32/h3-6,9,12-14,16,20,24H,2,7-8,10-11,17-19H2,1H3,(H,41,42)
• InChIKey: RIRPCEVFNQZKKE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 117.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164914549) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(n3ccc(SCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is RIRPCEVFNQZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2S/c1-2-38-20-34-16-25(38)17-39-28-14-22(31(41)42)5-6-27(28)35-29(39)18-37-10-7-24(8-11-37)40-12-9-30(36-40)43-19-23-4-3-21(15-33)13-26(23)32/h3-6,9,12-14,16,20,24H,2,7-8,10-11,17-19H2,1H3,(H,41,42).

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 598.71 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164914549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).